def setUpModule(): global cell cell = Cell() cell.atom = ''' C 0.000000000000 0.000000000000 0.000000000000 C 1.685068664391 1.685068664391 1.685068664391 ''' cell.basis = {'C': [[0, (0.8, 1.0)], [1, (1.0, 1.0)]]} # cell.basis = 'gth-dzvp' cell.pseudo = 'gth-pade' cell.a = ''' 0.000000000, 3.370137329, 3.370137329 3.370137329, 0.000000000, 3.370137329 3.370137329, 3.370137329, 0.000000000''' cell.unit = 'B' cell.verbose = 0 cell.build()
cell = Cell() cell.atom = ''' C 0.000000000000 0.000000000000 0.000000000000 C 1.685068664391 1.685068664391 1.685068664391 ''' cell.basis = {'C': [[0, (0.8, 1.0)], [1, (1.0, 1.0)]]} # cell.basis = 'gth-dzvp' cell.pseudo = 'gth-pade' cell.a = ''' 0.000000000, 3.370137329, 3.370137329 3.370137329, 0.000000000, 3.370137329 3.370137329, 3.370137329, 0.000000000''' cell.unit = 'B' cell.verbose = 0 cell.build() def tearDownModule(): global cell del cell class KnownValues(unittest.TestCase): def test_tda_gamma_point(self): mf = RHF(cell).run() td_model = tdscf.TDA(mf) td_model.kernel() e1 = td_model.e kmf = KRHF(cell, cell.make_kpts([1, 1, 1])).run() td_model = tdscf.KTDA(kmf)
cells.append(cell) if 1: cell = Cell() cell.a = np.eye(3) * 2.4 cell.atom = '''He 0. 0. 0. He 0.4917 0.4917 0.4917''' cell.basis = { 'He': [ [0, [4.1, 1, -.2], [0.5, .2, .5], [0.15, .5, .5]], [1, [0.3, 1]], #[1, [1.5, 1]], ] } cell.build() cell.verbose = 6 cells.append(cell) if 1: cell = Cell().build(a=''' 3.370137329, 0.000000000, 0.000000000 0.000000000, 3.370137329, 0.000000000 0.000000000, 0.000000000, 3.370137329 ''', unit='Ang', atom=''' C 0.000000000000 0.000000000000 0.000000000000 C 1.685068664391 1.685068664391 1.685068664391''', basis=''' C S 4.3362376436 0.1490797872